N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide

C13H20N2O5S2 — CID 110139502

IUPACN-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@]1(O)CCN(C(=O)Cc2cccs2)C[C@H]1O
InChIInChI=1S/C13H20N2O5S2/c1-22(19,20)14-9-13(18)4-5-15(8-11(13)16)12(17)7-10-3-2-6-21-10/h2-3,6,11,14,16,18H,4-5,7-9H2,1H3/t11-,13-/m1/s1
InChIKeyYBBSZCGXHBRUOA-DGCLKSJQSA-N
MW348.45 g/mol
LogP-0.84
Rot. Bonds5

About N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide

N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide (PubChem CID 110139502) has the molecular formula C13H20N2O5S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide
PubChem CID110139502
Molecular FormulaC13H20N2O5S2
Molecular Weight348.45 g/mol
Exact Mass348.08
IUPAC NameN-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@]1(O)CCN(C(=O)Cc2cccs2)C[C@H]1O
InChIInChI=1S/C13H20N2O5S2/c1-22(19,20)14-9-13(18)4-5-15(8-11(13)16)12(17)7-10-3-2-6-21-10/h2-3,6,11,14,16,18H,4-5,7-9H2,1H3/t11-,13-/m1/s1
InChIKeyYBBSZCGXHBRUOA-DGCLKSJQSA-N
XLogP-0.84
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide (CID 110139502) is N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@]1(O)CCN(C(=O)Cc2cccs2)C[C@H]1O.
What is the InChIKey of N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide?
The InChIKey is YBBSZCGXHBRUOA-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H20N2O5S2/c1-22(19,20)14-9-13(18)4-5-15(8-11(13)16)12(17)7-10-3-2-6-21-10/h2-3,6,11,14,16,18H,4-5,7-9H2,1H3/t11-,13-/m1/s1.
What are the key properties of N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide?
N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 348.45 g/mol, XLogP of -0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 110139502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).